4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide

C25H18F3NO4S — CID 10206362

IUPAC4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(-c2ccc(C(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C25H18F3NO4S/c1-16-15-22(23(24(30)33-16)18-7-11-19(12-8-18)25(26,27)28)17-9-13-21(14-10-17)34(31,32)29-20-5-3-2-4-6-20/h2-15,29H,1H3
InChIKeyMFLAXQUSHBAVBS-UHFFFAOYSA-N
MW485.48 g/mol
LogP6.10
Rot. Bonds5

About 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide

4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide (PubChem CID 10206362) has the molecular formula C25H18F3NO4S and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide
PubChem CID10206362
Molecular FormulaC25H18F3NO4S
Molecular Weight485.48 g/mol
Exact Mass485.09
IUPAC Name4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide
SMILESCc1cc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(-c2ccc(C(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C25H18F3NO4S/c1-16-15-22(23(24(30)33-16)18-7-11-19(12-8-18)25(26,27)28)17-9-13-21(14-10-17)34(31,32)29-20-5-3-2-4-6-20/h2-15,29H,1H3
InChIKeyMFLAXQUSHBAVBS-UHFFFAOYSA-N
XLogP6.10
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 25189233
N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 8842839
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
4-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2212078
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
4-(5-phenyl-1,3-oxazol-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 19258749
N-[3-[[4-(phenylsulfamoyl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144706
N-(2-tert-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3526040
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 39833676
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide (CID 10206362) is 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide is Cc1cc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(-c2ccc(C(F)(F)F)cc2)c(=O)o1.
What is the InChIKey of 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide?
The InChIKey is MFLAXQUSHBAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4S/c1-16-15-22(23(24(30)33-16)18-7-11-19(12-8-18)25(26,27)28)17-9-13-21(14-10-17)34(31,32)29-20-5-3-2-4-6-20/h2-15,29H,1H3.
What are the key properties of 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide?
4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide has a molecular weight of 485.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-oxo-3-[4-(trifluoromethyl)phenyl]pyran-4-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 10206362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).